ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate

C22H27ClN4O6 — CID 169021515

IUPACethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(COC)c1/C=C1\C(=O)Nc2cc(Cl)c(OCCOCCNC)cc21
InChIInChI=1S/C22H27ClN4O6/c1-4-32-22(29)16-12-25-27(13-30-3)19(16)9-15-14-10-20(33-8-7-31-6-5-24-2)17(23)11-18(14)26-21(15)28/h9-12,24H,4-8,13H2,1-3H3,(H,26,28)/b15-9-
InChIKeyGEFWTQHSNBTMNA-DHDCSXOGSA-N
MW478.93 g/mol
LogP2.42
Rot. Bonds12

About ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate

ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate (PubChem CID 169021515) has the molecular formula C22H27ClN4O6 and a molecular weight of 478.93 g/mol. Its IUPAC name is ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate
PubChem CID169021515
Molecular FormulaC22H27ClN4O6
Molecular Weight478.93 g/mol
Exact Mass478.16
IUPAC Nameethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(COC)c1/C=C1\C(=O)Nc2cc(Cl)c(OCCOCCNC)cc21
InChIInChI=1S/C22H27ClN4O6/c1-4-32-22(29)16-12-25-27(13-30-3)19(16)9-15-14-10-20(33-8-7-31-6-5-24-2)17(23)11-18(14)26-21(15)28/h9-12,24H,4-8,13H2,1-3H3,(H,26,28)/b15-9-
InChIKeyGEFWTQHSNBTMNA-DHDCSXOGSA-N
XLogP2.42
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate (CID 169021515) is ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(COC)c1/C=C1\C(=O)Nc2cc(Cl)c(OCCOCCNC)cc21.
What is the InChIKey of ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate?
The InChIKey is GEFWTQHSNBTMNA-DHDCSXOGSA-N. The full InChI is InChI=1S/C22H27ClN4O6/c1-4-32-22(29)16-12-25-27(13-30-3)19(16)9-15-14-10-20(33-8-7-31-6-5-24-2)17(23)11-18(14)26-21(15)28/h9-12,24H,4-8,13H2,1-3H3,(H,26,28)/b15-9-.
What are the key properties of ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate?
ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate has a molecular weight of 478.93 g/mol, XLogP of 2.42, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-[6-chloro-5-[2-[2-(methylamino)ethoxy]ethoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1-(methoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 169021515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).